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IFLAB-ZINC04335319

 MMsINC code: MMs02042787
Type: Neutral
Formula: C21H20F3N3OS
SMILES:   s1c(cnc1NC(=O)CNc1cc(C)c(cc1)C)Cc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C21H20F3N3OS/c1-13-6-7-17(8-14(13)2)25-12-19(28)27-20-26-11-18(29-20)10-15-4-3-5-16(9-15)21(22,23)24/h3-9,11,25H,10,12H2,1-2H3,(H,26,27,28)

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Potential Energy
Epot(MMFF94)=105.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.471 g/mol  logS: -6.60938  SlogP: 5.73161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384652  Sterimol/B1: 3.20504  Sterimol/B2: 4.15893  Sterimol/B3: 4.89834
  Sterimol/B4: 5.1797  Sterimol/L: 20.5377 
 
 Surface and Volume Properties
  Accessible surface: 698.946  Positive charged surface: 369.893  Negative charged surface: 329.054  Volume: 370.25
  Hydrophobic surface: 506.098  Hydrophilic surface: 192.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.